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Showing metabocard for LysoPI(18:0/0:0) (HMDB0240261)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2018-03-20 16:44:07 UTC
Update Date2022-03-06 23:24:13 UTC
HMDB IDHMDB0240261
Secondary Accession Numbers
  • HMDB0061696
  • HMDB0062777
  • HMDB61696
  • HMDB62777
Metabolite Identification
Common NameLysoPI(18:0/0:0)
DescriptionLysoPI(18:0/0:0) is a lysophosphatidylinositol. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic. However, it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Lysophosphatidylinositols can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. LysoPI(18:0/0:0), in particular, consists of one chain of stearic acid at the C-1 position.
Structure
Data?1573236130
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240261 (LysoPI(18:0/0:0))


  Mrv1652305062021392D          

 40 40  0  0  0  0            999 V2000
 9941.3874 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.6761 9932.9585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9939.9670 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9939.2577 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9932.5513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.8393 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.0866 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.2678 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.3874 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9935.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8051 9932.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9932.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9933.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9942.8051 9934.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9933.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9932.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.1309 9932.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9933.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9935.7065 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.9922 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.2781 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9933.5639 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.8497 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.1356 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9931.4213 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9930.7070 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.9928 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.2787 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9928.5645 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.8503 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.1361 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9926.4218 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9925.7078 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.9936 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.2793 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 10  1  1  0  0  0
 16 11  1  6  0  0  0
 17 14  1  1  0  0  0
 18 13  1  6  0  0  0
 19 12  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240261 (LysoPI(18:0/0:0))

HMDB0240261
     RDKit          3D
LysoPI(18:0/0:0)
 93 93  0  0  0  0  0  0  0  0999 V2000
   11.3552    1.0124   -2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -0.3119   -2.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9461   -0.7459   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2727   -2.0663   -1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096   -2.5473   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -1.5266   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.0868    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -1.1603    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    0.1839    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    1.1684    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    1.6846    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    0.7856    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.0150    1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    0.7439    2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    1.6352    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.3588    3.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    3.2426    2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    2.3639    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    1.7184    2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    2.2332    0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.4577    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    0.0064    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1786   -0.3776    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -0.8519   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.7978   -0.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -1.7465   -1.8396 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1387   -3.0596   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -2.1277   -3.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117   -0.9347   -2.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1209   -1.0330   -1.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2832    0.3764   -0.7580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0413    0.7473   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3015    0.3737    0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3431    1.6699    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6313    0.0147   -0.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2080   -0.9600    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5634   -0.4842   -1.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5730    0.5571   -2.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4444   -1.4607   -1.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3842   -1.6676   -3.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3506    1.0081   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4314    1.1561   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275    1.8352   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -0.1547   -3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600   -1.0628   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429   -0.8579   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145    0.0673   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0507   -2.8182   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383   -1.9749   -2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -3.4836   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731   -2.6392    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -0.5663   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -1.3976   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -2.1569    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -3.0681    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -1.6609    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -1.1230    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    0.0119    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    0.6653    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    2.0868    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.8236    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    2.6052    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    2.1785    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.1976    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    1.5112    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.8451    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.5972    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.4123    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -0.0174    3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.0365    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.3665    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    2.9167    4.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    1.6291    4.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    3.7286    3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    4.0357    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    1.7877    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    1.7352   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.1893    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -1.3397    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -0.4097   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -1.8652   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -2.8923   -3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8128   -1.6684   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5503    1.1087   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1522    1.4295    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9812   -0.3268    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1302    2.1771    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3131    0.8931   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9453   -1.4371    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5244   -1.0508   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0248    0.2491   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7415   -2.4160   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969   -1.0063   -3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
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  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
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 12 65  1  0
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 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
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 17 74  1  0
 17 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  6
 23 79  1  0
 24 80  1  0
 24 81  1  0
 28 82  1  0
 30 83  1  1
 31 84  1  6
 32 85  1  0
 33 86  1  1
 34 87  1  0
 35 88  1  6
 36 89  1  0
 37 90  1  6
 38 91  1  0
 39 92  1  1
 40 93  1  0
M  END
Download

3D SDF for HMDB0240261 (LysoPI(18:0/0:0))


  Mrv1652305062021392D          

 40 40  0  0  0  0            999 V2000
 9941.3874 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.6761 9932.9585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9939.9670 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9939.2577 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9932.5513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.8393 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.0866 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.2678 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.3874 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9935.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8051 9932.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9932.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9933.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9942.8051 9934.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9933.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9932.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.1309 9932.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9933.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9935.7065 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.9922 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.2781 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9933.5639 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.8497 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.1356 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9931.4213 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9930.7070 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.9928 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.2787 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9928.5645 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.8503 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.1361 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9926.4218 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9925.7078 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.9936 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.2793 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 10  1  1  0  0  0
 16 11  1  6  0  0  0
 17 14  1  1  0  0  0
 18 13  1  6  0  0  0
 19 12  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240261

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23-,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
MXAFDFDAIFZFET-CZDOQZASSA-N

> <FORMULA>
C27H53O12P

> <MOLECULAR_WEIGHT>
600.6763

> <EXACT_MASS>
600.327463672

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.65970811029285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.962139317666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339055972873329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408406524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034470113856

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
146.17839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240261 (LysoPI(18:0/0:0))

HMDB0240261
     RDKit          3D
LysoPI(18:0/0:0)
 93 93  0  0  0  0  0  0  0  0999 V2000
   11.3552    1.0124   -2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -0.3119   -2.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9461   -0.7459   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2727   -2.0663   -1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096   -2.5473   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -1.5266   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.0868    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -1.1603    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    0.1839    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    1.1684    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    1.6846    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    0.7856    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.0150    1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    0.7439    2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    1.6352    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.3588    3.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    3.2426    2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    2.3639    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    1.7184    2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    2.2332    0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.4577    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    0.0064    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1786   -0.3776    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -0.8519   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.7978   -0.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -1.7465   -1.8396 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1387   -3.0596   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -2.1277   -3.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117   -0.9347   -2.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1209   -1.0330   -1.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2832    0.3764   -0.7580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0413    0.7473   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3015    0.3737    0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3431    1.6699    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6313    0.0147   -0.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2080   -0.9600    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5634   -0.4842   -1.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5730    0.5571   -2.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4444   -1.4607   -1.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3842   -1.6676   -3.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3506    1.0081   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4314    1.1561   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275    1.8352   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -0.1547   -3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600   -1.0628   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429   -0.8579   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145    0.0673   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0507   -2.8182   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383   -1.9749   -2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -3.4836   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731   -2.6392    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -0.5663   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -1.3976   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -2.1569    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -3.0681    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -1.6609    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -1.1230    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    0.0119    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    0.6653    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    2.0868    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.8236    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    2.6052    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    2.1785    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.1976    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    1.5112    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.8451    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.5972    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.4123    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -0.0174    3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.0365    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.3665    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    2.9167    4.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    1.6291    4.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    3.7286    3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    4.0357    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    1.7877    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    1.7352   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.1893    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -1.3397    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -0.4097   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -1.8652   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -2.8923   -3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8128   -1.6684   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5503    1.1087   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1522    1.4295    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9812   -0.3268    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1302    2.1771    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3131    0.8931   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9453   -1.4371    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5244   -1.0508   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0248    0.2491   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7415   -2.4160   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969   -1.0063   -3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  6
 23 79  1  0
 24 80  1  0
 24 81  1  0
 28 82  1  0
 30 83  1  1
 31 84  1  6
 32 85  1  0
 33 86  1  1
 34 87  1  0
 35 88  1  6
 36 89  1  0
 37 90  1  6
 38 91  1  0
 39 92  1  1
 40 93  1  0
M  END
Download

PDB for HMDB0240261 (LysoPI(18:0/0:0))

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0    8557.2568540.762   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8555.9298541.523   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8554.6058540.762   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8553.2818541.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8551.9578540.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8550.6338541.523   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8551.9578539.231   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8556.6958542.848   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8555.1678542.848   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8559.9008539.231   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8562.5528540.762   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8557.2568543.819   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8559.9008545.347   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8562.5528543.819   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8559.9038540.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8561.2288541.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8561.2288543.054   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8559.9038543.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8558.5788543.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8558.5788541.524   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8549.3118540.790   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8547.9858541.553   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8547.9858542.993   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8546.6528540.782   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8545.3198541.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8543.9868540.782   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8542.6538541.553   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8541.3198540.782   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8539.9868541.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8538.6538540.782   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8537.3208541.553   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8535.9878540.782   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8534.6548541.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8533.3208540.782   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8531.9878541.553   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8530.6548540.782   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8529.3218541.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8527.9888540.782   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8526.6558541.553   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8525.3218540.782   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3    8    9                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   21                                                       
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10   15                                                            
CONECT   11   16                                                            
CONECT   12   19                                                            
CONECT   13   18                                                            
CONECT   14   17                                                            
CONECT   15   16   20   10                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18   14                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   12                                                  
CONECT   20   15   19    1                                                  
CONECT   21   22    6                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END
Download

3D PDB for HMDB0240261 (LysoPI(18:0/0:0))

COMPND    HMDB0240261
HETATM    1  C1  UNL     1      11.355   1.012  -2.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.697  -0.312  -2.965  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.946  -0.746  -1.716  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.273  -2.066  -1.977  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.510  -2.547  -0.759  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.423  -1.527  -0.367  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.737  -2.087   0.828  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.607  -1.160   1.306  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.086   0.184   1.693  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.128   1.168   2.214  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.017   1.685   1.417  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.969   0.786   0.892  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.250  -0.015   1.921  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.539   0.744   2.976  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.467   1.635   2.404  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.223   2.359   3.557  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.290   3.243   2.948  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.240   2.364   2.206  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.048   1.718   2.903  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.272   2.233   0.861  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.084   1.458   0.041  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.881   0.006   0.263  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.179  -0.378   1.533  1.00  0.00           O  
HETATM   24  C21 UNL     1      -3.559  -0.852  -0.791  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.945  -0.798  -0.669  1.00  0.00           O  
HETATM   26  P1  UNL     1      -5.710  -1.746  -1.840  1.00  0.00           P  
HETATM   27  O5  UNL     1      -6.139  -3.060  -1.186  1.00  0.00           O  
HETATM   28  O6  UNL     1      -4.727  -2.128  -3.130  1.00  0.00           O  
HETATM   29  O7  UNL     1      -7.112  -0.935  -2.283  1.00  0.00           O  
HETATM   30  C22 UNL     1      -8.121  -1.033  -1.346  1.00  0.00           C  
HETATM   31  C23 UNL     1      -8.283   0.376  -0.758  1.00  0.00           C  
HETATM   32  O8  UNL     1      -7.041   0.747  -0.241  1.00  0.00           O  
HETATM   33  C24 UNL     1      -9.301   0.374   0.358  1.00  0.00           C  
HETATM   34  O9  UNL     1      -9.343   1.670   0.869  1.00  0.00           O  
HETATM   35  C25 UNL     1     -10.631   0.015  -0.222  1.00  0.00           C  
HETATM   36  O10 UNL     1     -11.208  -0.960   0.572  1.00  0.00           O  
HETATM   37  C26 UNL     1     -10.563  -0.484  -1.635  1.00  0.00           C  
HETATM   38  O11 UNL     1     -10.573   0.557  -2.566  1.00  0.00           O  
HETATM   39  C27 UNL     1      -9.444  -1.461  -1.881  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.384  -1.668  -3.266  1.00  0.00           O  
HETATM   41  H1  UNL     1      12.351   1.008  -3.151  1.00  0.00           H  
HETATM   42  H2  UNL     1      11.431   1.156  -1.571  1.00  0.00           H  
HETATM   43  H3  UNL     1      10.727   1.835  -3.049  1.00  0.00           H  
HETATM   44  H4  UNL     1       9.960  -0.155  -3.779  1.00  0.00           H  
HETATM   45  H5  UNL     1      11.460  -1.063  -3.250  1.00  0.00           H  
HETATM   46  H6  UNL     1      10.643  -0.858  -0.877  1.00  0.00           H  
HETATM   47  H7  UNL     1       9.214   0.067  -1.515  1.00  0.00           H  
HETATM   48  H8  UNL     1      10.051  -2.818  -2.200  1.00  0.00           H  
HETATM   49  H9  UNL     1       8.538  -1.975  -2.811  1.00  0.00           H  
HETATM   50  H10 UNL     1       7.963  -3.484  -0.964  1.00  0.00           H  
HETATM   51  H11 UNL     1       9.173  -2.639   0.123  1.00  0.00           H  
HETATM   52  H12 UNL     1       7.929  -0.566  -0.069  1.00  0.00           H  
HETATM   53  H13 UNL     1       6.700  -1.398  -1.178  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.430  -2.157   1.716  1.00  0.00           H  
HETATM   55  H15 UNL     1       6.280  -3.068   0.645  1.00  0.00           H  
HETATM   56  H16 UNL     1       5.240  -1.661   2.243  1.00  0.00           H  
HETATM   57  H17 UNL     1       4.849  -1.123   0.529  1.00  0.00           H  
HETATM   58  H18 UNL     1       6.847   0.012   2.527  1.00  0.00           H  
HETATM   59  H19 UNL     1       6.722   0.665   0.892  1.00  0.00           H  
HETATM   60  H20 UNL     1       5.763   2.087   2.500  1.00  0.00           H  
HETATM   61  H21 UNL     1       4.804   0.824   3.248  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.533   2.605   1.900  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.488   2.179   0.493  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.187   0.198   0.003  1.00  0.00           H  
HETATM   65  H25 UNL     1       2.152   1.511   0.491  1.00  0.00           H  
HETATM   66  H26 UNL     1       2.892  -0.845   2.342  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.456  -0.597   1.358  1.00  0.00           H  
HETATM   68  H28 UNL     1       2.202   1.412   3.573  1.00  0.00           H  
HETATM   69  H29 UNL     1       1.078  -0.017   3.672  1.00  0.00           H  
HETATM   70  H30 UNL     1      -0.322   1.037   1.882  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.835   2.367   1.659  1.00  0.00           H  
HETATM   72  H32 UNL     1       0.488   2.917   4.171  1.00  0.00           H  
HETATM   73  H33 UNL     1      -0.747   1.629   4.203  1.00  0.00           H  
HETATM   74  H34 UNL     1      -1.837   3.729   3.767  1.00  0.00           H  
HETATM   75  H35 UNL     1      -0.867   4.036   2.315  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.139   1.788   0.216  1.00  0.00           H  
HETATM   77  H37 UNL     1      -2.796   1.735  -1.022  1.00  0.00           H  
HETATM   78  H38 UNL     1      -1.780  -0.189   0.112  1.00  0.00           H  
HETATM   79  H39 UNL     1      -3.047  -1.340   1.706  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.301  -0.410  -1.773  1.00  0.00           H  
HETATM   81  H41 UNL     1      -3.156  -1.865  -0.725  1.00  0.00           H  
HETATM   82  H42 UNL     1      -5.120  -2.892  -3.611  1.00  0.00           H  
HETATM   83  H43 UNL     1      -7.813  -1.668  -0.465  1.00  0.00           H  
HETATM   84  H44 UNL     1      -8.550   1.109  -1.538  1.00  0.00           H  
HETATM   85  H45 UNL     1      -7.152   1.430   0.468  1.00  0.00           H  
HETATM   86  H46 UNL     1      -8.981  -0.327   1.149  1.00  0.00           H  
HETATM   87  H47 UNL     1     -10.130   2.177   0.608  1.00  0.00           H  
HETATM   88  H48 UNL     1     -11.313   0.893  -0.210  1.00  0.00           H  
HETATM   89  H49 UNL     1     -11.945  -1.437   0.145  1.00  0.00           H  
HETATM   90  H50 UNL     1     -11.524  -1.051  -1.816  1.00  0.00           H  
HETATM   91  H51 UNL     1     -11.025   0.249  -3.383  1.00  0.00           H  
HETATM   92  H52 UNL     1      -9.742  -2.416  -1.357  1.00  0.00           H  
HETATM   93  H53 UNL     1      -8.797  -1.006  -3.688  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   76   77
CONECT   22   23   24   78
CONECT   23   79
CONECT   24   25   80   81
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   82
CONECT   29   30
CONECT   30   31   39   83
CONECT   31   32   33   84
CONECT   32   85
CONECT   33   34   35   86
CONECT   34   87
CONECT   35   36   37   88
CONECT   36   89
CONECT   37   38   39   90
CONECT   38   91
CONECT   39   40   92
CONECT   40   93
END
Download

SMILES for HMDB0240261 (LysoPI(18:0/0:0))

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Download

INCHI for HMDB0240261 (LysoPI(18:0/0:0))

InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23-,24+,25-,26-,27-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-OctadecanoylglycerophosphoinositolChEBI
1-StearoylglycerophosphoinositolChEBI
PI(18:0/0:0)ChEBI
1-Stearoyl-GPIHMDB
1-Stearoyl-glycero-3-phospho-(1'-myo-inositol)HMDB
1-Stearoyl-glycero-3-phospho-(1’-myo-inositol)HMDB
1-Stearoyl-lysophosphatidylinositolHMDB
GPI(18:0)HMDB
GPI(18:0/0:0)HMDB
LPI(18:0)HMDB
LPI(18:0/0:0)HMDB
LysoPI(18:0)HMDB
LysoPI(18:0/0:0)HMDB
Lysophosphatidylinositol(18:0)HMDB
Lysophosphatidylinositol(18:0/0:0)HMDB
1-Stearoyl-sn-glycero-3-phospho-D-myo-inositolHMDB
Chemical FormulaC27H53O12P
Average Molecular Weight600.6763
Monoisotopic Molecular Weight600.327463672
IUPAC Name[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry Number327620-46-2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23-,24+,25-,26-,27-/m1/s1
InChI KeyMXAFDFDAIFZFET-CZDOQZASSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-acyl-sn-glycerol-3-phosphoinositols. These are glycerophosphoinositols where the glycerol is acylated only at position O-1 with a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct Parent1-acyl-sn-glycerol-3-phosphoinositols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol-3-phosphoinositol
  • Inositol phosphate
  • Dialkyl phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Cyclitol or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.11ALOGPS
logP2.96ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity146.18 m³·mol⁻¹ChemAxon
Polarizability66.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+184.82830932474
DeepCCS[M-H]-182.96930932474
DeepCCS[M-2H]-216.70530932474
DeepCCS[M+Na]+191.83330932474
AllCCS[M+H]+249.032859911
AllCCS[M+H-H2O]+248.232859911
AllCCS[M+NH4]+249.732859911
AllCCS[M+Na]+249.932859911
AllCCS[M-H]-237.832859911
AllCCS[M+Na-2H]-240.832859911
AllCCS[M+HCOO]-244.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPI(18:0/0:0)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4557.7Standard polar33892256
LysoPI(18:0/0:0)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4171.7Standard non polar33892256
LysoPI(18:0/0:0)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4518.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPI(18:0/0:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4402.1Semi standard non polar33892256
LysoPI(18:0/0:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4323.9Semi standard non polar33892256
LysoPI(18:0/0:0),1TMS,isomer #3CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O4326.1Semi standard non polar33892256
LysoPI(18:0/0:0),1TMS,isomer #4CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O4345.6Semi standard non polar33892256
LysoPI(18:0/0:0),1TMS,isomer #5CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O4326.1Semi standard non polar33892256
LysoPI(18:0/0:0),1TMS,isomer #6CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C4323.9Semi standard non polar33892256
LysoPI(18:0/0:0),1TMS,isomer #7CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4407.0Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4351.5Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #10CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C4291.7Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #11CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4345.7Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #12CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O4303.6Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #13CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O4288.4Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #14CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C4301.1Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #15CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4341.1Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #16CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C4292.5Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #17CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O4303.6Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #18CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C4355.5Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #19CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4294.3Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4344.3Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #20CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4341.1Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #21CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4345.7Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C4362.4Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4344.3Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #5CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4351.5Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #6CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4426.3Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #7CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O4294.3Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #8CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C4292.5Semi standard non polar33892256
LysoPI(18:0/0:0),2TMS,isomer #9CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O4301.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4295.7Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #10CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4305.0Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #11CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C4317.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #12CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4342.2Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #13CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4295.7Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #14CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4340.3Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #15CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4334.8Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #16CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4261.3Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #17CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O4275.9Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #18CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C4261.7Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #19CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4281.6Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4305.0Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #20CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C4272.7Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #21CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C4280.7Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #22CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4298.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #23CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4261.7Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #24CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4306.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #25CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4280.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #26CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C4280.7Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #27CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O4278.4Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #28CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4309.4Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #29CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4275.9Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4314.8Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #30CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4309.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #31CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4306.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #32CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4261.3Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #33CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4298.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #34CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C4309.4Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #35CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4281.6Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #4CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4290.8Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #5CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4334.6Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #6CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4317.1Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #7CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4318.6Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #8CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4314.8Semi standard non polar33892256
LysoPI(18:0/0:0),3TMS,isomer #9CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4340.3Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4264.4Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #10CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4276.8Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #11CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4299.0Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #12CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4301.1Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #13CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4313.8Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #14CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4292.0Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #15CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4329.3Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #16CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4310.2Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #17CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4264.4Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #18CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4302.0Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #19CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4313.8Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4292.1Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #20CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4281.9Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #21CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C4248.1Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #22CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4249.5Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #23CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4256.9Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #24CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4247.2Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #25CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4290.5Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #26CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4254.1Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #27CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4248.1Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #28CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4284.0Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #29CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4295.1Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #3CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4262.8Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #30CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4254.1Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #31CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4249.5Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #32CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4295.1Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #33CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4294.8Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #34CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4290.5Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #35CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4256.9Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #4CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4281.9Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #5CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4285.3Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #6CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4299.0Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #7CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4302.0Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #8CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4262.8Semi standard non polar33892256
LysoPI(18:0/0:0),4TMS,isomer #9CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4310.3Semi standard non polar33892256
LysoPI(18:0/0:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4602.4Semi standard non polar33892256
LysoPI(18:0/0:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4533.5Semi standard non polar33892256
LysoPI(18:0/0:0),1TBDMS,isomer #3CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O4526.9Semi standard non polar33892256
LysoPI(18:0/0:0),1TBDMS,isomer #4CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4555.9Semi standard non polar33892256
LysoPI(18:0/0:0),1TBDMS,isomer #5CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4526.9Semi standard non polar33892256
LysoPI(18:0/0:0),1TBDMS,isomer #6CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4533.5Semi standard non polar33892256
LysoPI(18:0/0:0),1TBDMS,isomer #7CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4608.4Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4744.0Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #10CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4704.2Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #11CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4725.3Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #12CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4717.1Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #13CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4705.9Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #14CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4713.5Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #15CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4719.4Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #16CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4707.1Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #17CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4717.1Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #18CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4738.2Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #19CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4701.5Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4739.0Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #20CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C4719.4Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #21CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4725.3Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4758.8Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C4739.0Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #5CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4744.0Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #6CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4806.3Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #7CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O4701.5Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #8CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4707.1Semi standard non polar33892256
LysoPI(18:0/0:0),2TBDMS,isomer #9CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4713.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ei-6495370000-46a71f55a84c0e91f6a02017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-6291034000-155df02b3d11d1e2047d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Stearoylglycerophosphoinositol GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 10V, Positive-QTOFsplash10-0gc0-1598335000-f2449169fbf28c0b83af2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 20V, Positive-QTOFsplash10-014l-2295010000-d5de5dc1330849608eea2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 40V, Positive-QTOFsplash10-03xu-7951000000-b6983e1158e61c7282d22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 10V, Negative-QTOFsplash10-00ls-0091040000-e623e2247a792739f35f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 20V, Negative-QTOFsplash10-00o0-3191000000-ed2f6b35983b11eadf3d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 40V, Negative-QTOFsplash10-004i-9030000000-94d3e340c4fd92ba35bb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 10V, Negative-QTOFsplash10-0002-0000090000-fca18ec2ca4682ac63ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 20V, Negative-QTOFsplash10-0002-0000090000-fca18ec2ca4682ac63ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:0/0:0) 40V, Negative-QTOFsplash10-0fsm-0394130000-40a3069bee3ffefa9b552021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34448669
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID83054
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.